
#=======================================================================
data_global
#=======================================================================
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
Crystal Impact GbR, Bonn, Germany.

Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Br1 O2 Sb1 Zn0.902'
_chemical_formula_weight                 292.6
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_space_group_ssg_name                    'P21(\a0\g)0'
loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4
 2   -x1,x2+1/2,-x3,-x4
_cell_length_a                           4.1307(13)
_cell_length_b                           17.9042(2)
_cell_length_c                           10.3021(10)
_cell_angle_alpha                        90
_cell_angle_beta                         90.331(6)
_cell_angle_gamma                        90
_cell_volume                             761.9(3)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
1 0.828(4)
1 0 0
0 1 0
0 0 1
2 0.172(4)
-1 0 0
0 1 0
-0.0046 0 1

_cell_modulation_dimension               1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  0.203000  0.000000  0.437100
_cell_subsystems_number                  2
loop_
 _cell_subsystem_code
 _cell_subsystem_description
 _cell_subsystem_matrix_W_1_1
 _cell_subsystem_matrix_W_1_2
 _cell_subsystem_matrix_W_1_3
 _cell_subsystem_matrix_W_1_4
 _cell_subsystem_matrix_W_2_1
 _cell_subsystem_matrix_W_2_2
 _cell_subsystem_matrix_W_2_3
 _cell_subsystem_matrix_W_2_4
 _cell_subsystem_matrix_W_3_1
 _cell_subsystem_matrix_W_3_2
 _cell_subsystem_matrix_W_3_3
 _cell_subsystem_matrix_W_3_4
 _cell_subsystem_matrix_W_4_1
 _cell_subsystem_matrix_W_4_2
 _cell_subsystem_matrix_W_4_3
 _cell_subsystem_matrix_W_4_4
  1   '1-st subsystem'
    1 0 0 0
    0 1 0 0
    0 0 1 0
    0 0 0 1
  2   '2-nd subsystem'
    1 0 0 1
    0 1 0 0
    0 0 1 0
    0 0 0 1
_cell_formula_units_Z                    8

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            5.1005
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1028

_exptl_absorpt_coefficient_mu            23.069
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.7107
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    ?
_diffrn_reflns_theta_min                 ?
_diffrn_reflns_theta_max                 ?
_diffrn_reflns_theta_full                ?
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     ?
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_sigmaI/netI            ?
_diffrn_reflns_limit_h_min               ?
_diffrn_reflns_limit_h_max               ?
_diffrn_reflns_limit_k_min               ?
_diffrn_reflns_limit_k_max               ?
_diffrn_reflns_limit_l_min               ?
_diffrn_reflns_limit_l_max               ?
_diffrn_reflns_limit_index_m_1_min       ?
_diffrn_reflns_limit_index_m_1_max       ?
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     26084
_reflns_number_gt                        6011
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0982
_refine_ls_wR_factor_gt                  0.1017
_refine_ls_R_factor_all                  0.2549
_refine_ls_wR_factor_ref                 0.1444
_refine_ls_goodness_of_fit_ref           1.40
_refine_ls_goodness_of_fit_gt            2.02
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 26084
_refine_ls_number_parameters             361
_refine_ls_number_restraints             0
_refine_ls_number_constraints            9
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0446
_refine_ls_shift/su_mean                 0.0046
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Br -0.2901  2.4595
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O   0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Sb -0.5866  1.5461
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Zn  0.2839  1.4301
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
 _atom_site_subsystem_code
  Br1 Br 0.0057(6) 0.2131(2) 0.1350(3) Uani 0.0427(9) 2 1 d . . . 1
  Br2 Br 0.5000(6) -0.12684(19) -0.3751(3) Uani 0.0415(9) 2 1 d . . . 1
  Br3 Br 0.5037(6) 0.33649(19) -0.1300(2) Uani 0.0343(7) 2 1 d . . . 1
  Br4 Br -0.0064(6) -0.00360(19) -0.6305(2) Uani 0.0354(8) 2 1 d . . . 1
  Sb1 Sb 0.5047(3) 0.055143 0.05706(14) Uani 0.0251(4) 2 1 d . . . 1
  Sb2 Sb 0.9976(3) -0.06084(13) -0.12495(13) Uani 0.0215(4) 2 1 d . . . 1
  Sb3 Sb 0.4966(4) 0.15516(9) -0.55025(15) Uani 0.0267(4) 2 1 d . . . 1
  Sb4 Sb -0.0095(3) 0.27147(13) -0.37398(16) Uani 0.0237(4) 2 1 d . . . 1
  O1 O 1.007(3) 0.0130(8) -0.2627(13) Uiso 0.0186(9) 2 1 d . . . 1
  O2 O 0.501(3) 0.0821(8) -0.4040(13) Uiso 0.0186(9) 2 1 d . . . 1
  O3 O 0.011(3) 0.1979(8) -0.2328(13) Uiso 0.0186(9) 2 1 d . . . 1
  O4 O 1.038(3) 0.0179(7) -0.0026(13) Uiso 0.0186(9) 2 1 d . . . 1
  O5 O 0.533(4) -0.0105(10) -0.0475(18) Uiso 0.0186(9) 2 0.969(18) d . . . 1
  O6 O 0.046(5) 0.1937(12) -0.506(2) Uiso 0.0186(9) 2 0.721(18) d . . . 1
  O7 O 0.506(3) 0.2364(7) -0.4096(12) Uiso 0.0186(9) 2 1 d . . . 1
  O8 O 0.509(3) 0.1266(8) -0.0775(13) Uiso 0.0186(9) 2 1 d . . . 1
  Zn1 Zn -0.1507(8) 0.2205(2) -0.0722(3) Uani 0.0367(9) 2 1 d . . . 2
  Zn2 Zn 0.2985(7) 0.1060(2) -0.2500(3) Uani 0.0243(6) 2 1 d . . . 2
  Zn3 Zn 0.7286(8) -0.00900(19) -0.4260(2) Uani 0.0322(8) 2 1 d . . . 2



loop_
 _atom_site_Fourier_wave_vector_seq_id
 _jana_atom_site_Fourier_wave_vector_q1_coeff
    1    1
    2    2

loop_
 _jana_atom_site_crenel_ortho_func_id
 _jana_atom_site_crenel_ortho_func_c
 _jana_atom_site_crenel_ortho_func_w
 _jana_atom_site_crenel_ortho_func_eps
 ? ? ? ?

loop_
 _atom_site_occ_Fourier_atom_site_label
 _atom_site_occ_Fourier_wave_vector_seq_id
 _atom_site_occ_Fourier_param_cos
 _atom_site_occ_Fourier_param_sin
 O5     1  -0.10(4)            -0.21(4)
 O5     2   0.08(5)            -0.11(5)
 O6     1  -0.08(4)            -0.17(4)
 O6     2  -0.11(4)             0.21(5)

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
 ? ? ? ?

loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
 ? ? ?

loop_
 _atom_site_displace_Fourier_atom_site_label
 _atom_site_displace_Fourier_axis
 _atom_site_displace_Fourier_wave_vector_seq_id
 _atom_site_displace_Fourier_param_cos
 _atom_site_displace_Fourier_param_sin
 Br1  x  1     0.0151(8)        0.0444(8)
 Br1  y  1     0.0001(2)        0.0021(3)
 Br1  z  1     0.0219(3)       -0.0061(3)
 Br1  x  2    -0.0066(9)        0.0023(9)
 Br1  y  2     0.0032(3)       -0.0020(3)
 Br1  z  2     0.0015(4)       -0.0024(4)
 Br2  x  1    -0.0616(9)       -0.0005(8)
 Br2  y  1     0.0016(2)       -0.0161(2)
 Br2  z  1    -0.0013(4)        0.0234(4)
 Br2  x  2    -0.0047(10)       0.0111(10)
 Br2  y  2     0.0021(2)       -0.0004(3)
 Br2  z  2     0.0064(4)       -0.0024(5)
 Br3  x  1    -0.0537(8)       -0.0311(8)
 Br3  y  1    -0.00519(20)      0.0108(2)
 Br3  z  1     0.0081(3)       -0.0052(3)
 Br3  x  2     0.0013(9)        0.0064(9)
 Br3  y  2    -0.0029(2)       -0.0044(2)
 Br3  z  2    -0.0027(4)       -0.0003(4)
 Br4  x  1     0.0537(9)       -0.0381(8)
 Br4  y  1    -0.0037(2)       -0.0079(2)
 Br4  z  1     0.0215(4)        0.0219(3)
 Br4  x  2     0.0084(9)       -0.0068(10)
 Br4  y  2    -0.0010(2)       -0.0002(2)
 Br4  z  2     0.0034(4)       -0.0082(4)
 Sb1  x  1     0.0049           0.0199(4)
 Sb1  y  1     0.00757(13)     -0.00369(13)
 Sb1  z  1     0.01932(19)     -0.00708(19)
 Sb1  x  2    -0.0056(5)       -0.0007(5)
 Sb1  y  2     0.00440(15)     -0.00299(14)
 Sb1  z  2     0.0058(2)       -0.0089(2)
 Sb2  x  1    -0.0010(5)       -0.0003(5)
 Sb2  y  1     0.00460(10)     -0.00536(11)
 Sb2  z  1     0.00275(18)     -0.00204(18)
 Sb2  x  2    -0.0168(5)        0.0055(5)
 Sb2  y  2     0.00083(12)      0.00143(13)
 Sb2  z  2    -0.0012(2)       -0.0027(2)
 Sb3  x  1    -0.0155(4)       -0.0106(4)
 Sb3  y  1     0.00327(12)      0.00158(12)
 Sb3  z  1     0.0098(2)        0.0083(2)
 Sb3  x  2     0.0166(5)        0.0085(5)
 Sb3  y  2    -0.00072(14)      0.00307(13)
 Sb3  z  2     0.0034(2)       -0.0020(2)
 Sb4  x  1    -0.0386(4)       -0.0210(4)
 Sb4  y  1    -0.00147(12)      0.01147(12)
 Sb4  z  1     0.0023(2)        0.0103(2)
 Sb4  x  2     0.0177(4)       -0.0046(5)
 Sb4  y  2    -0.00461(13)     -0.00148(13)
 Sb4  z  2    -0.0005(2)       -0.0019(2)
 O1   x  1    -0.051(4)        -0.028(4)
 O1   y  1     0.0043(10)      -0.0120(11)
 O1   z  1     0.0037(17)      -0.0137(18)
 O1   x  2    -0.017(5)         0.059(5)
 O1   y  2     0.0016(12)       0.0023(12)
 O1   z  2     0.005(2)        -0.001(2)
 O2   x  1     0.032(5)        -0.004(4)
 O2   y  1     0.0033(11)       0.0125(11)
 O2   z  1     0.0084(18)       0.0223(19)
 O2   x  2     0.007(6)         0.084(5)
 O2   y  2    -0.0057(13)       0.0032(12)
 O2   z  2     0.015(2)         0.001(2)
 O3   x  1     0.009(4)        -0.014(4)
 O3   y  1    -0.0057(11)       0.0129(11)
 O3   z  1     0.0047(18)       0.0145(18)
 O3   x  2     0.004(5)         0.056(5)
 O3   y  2     0.0047(12)      -0.0027(12)
 O3   z  2     0.008(2)         0.004(2)
 O4   x  1     0.065(4)        -0.048(4)
 O4   y  1    -0.0069(10)       0.0002(10)
 O4   z  1     0.0067(17)      -0.0052(17)
 O4   x  2    -0.006(5)        -0.033(5)
 O4   y  2    -0.0014(12)       0.0071(12)
 O4   z  2    -0.011(2)        -0.009(2)
 O5   x  1    -0.003(5)        -0.045(5)
 O5   y  1     0.0234(14)      -0.0257(16)
 O5   z  1     0.058(2)        -0.006(3)
 O5   x  2     0.038(5)         0.012(6)
 O5   y  2     0.0092(14)      -0.0034(16)
 O5   z  2     0.033(3)        -0.028(3)
 O6   x  1    -0.064(7)         0.060(7)
 O6   y  1    -0.0019(18)       0.0173(15)
 O6   z  1     0.017(3)         0.014(3)
 O6   x  2    -0.002(8)        -0.050(7)
 O6   y  2    -0.0056(18)       0.0051(18)
 O6   z  2    -0.003(3)         0.005(3)
 O7   x  1    -0.013(4)         0.022(4)
 O7   y  1     0.0056(10)       0.0029(10)
 O7   z  1     0.0077(17)       0.0049(17)
 O7   x  2     0.024(4)        -0.007(5)
 O7   y  2    -0.0048(11)       0.0046(11)
 O7   z  2     0.010(2)        -0.004(2)
 O8   x  1    -0.019(4)        -0.029(4)
 O8   y  1     0.0046(10)      -0.0078(10)
 O8   z  1     0.0119(17)      -0.0158(18)
 O8   x  2    -0.030(5)         0.016(5)
 O8   y  2    -0.0050(12)       0.0059(12)
 O8   z  2     0.002(2)         0.003(2)
 Zn1  x  1    -0.0088(12)      -0.0063(13)
 Zn1  y  1    -0.0037(2)        0.0046(2)
 Zn1  z  1     0.0063(4)       -0.0035(4)
 Zn1  x  2    -0.0539(12)       0.0326(13)
 Zn1  y  2     0.0012(2)        0.0001(2)
 Zn1  z  2     0.0005(4)       -0.0001(4)
 Zn2  x  1    -0.0009(8)       -0.0071(14)
 Zn2  y  1     0.00065(15)      0.0006(2)
 Zn2  z  1     0.0022(3)       -0.0008(4)
 Zn2  x  2    -0.0425(11)       0.0655(10)
 Zn2  y  2    -0.0006(2)       -0.00194(19)
 Zn2  z  2     0.0007(4)        0.0016(3)
 Zn3  x  1    -0.0089(11)      -0.0075(13)
 Zn3  y  1     0.0005(2)       -0.00880(19)
 Zn3  z  1     0.0021(3)        0.0128(3)
 Zn3  x  2     0.0133(13)       0.0493(13)
 Zn3  y  2    -0.0022(2)        0.0001(2)
 Zn3  z  2     0.0000(4)       -0.0009(3)

loop_
_jana_atom_site_displace_Legendre_atom_site_label
_jana_atom_site_displace_Legendre_axis
_jana_atom_site_displace_Legendre_param_order
_jana_atom_site_displace_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
 ? ? ? ? ? ?

loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_U_Legendre_atom_site_label
_jana_atom_site_U_Legendre_tens_elem
_jana_atom_site_U_Legendre_param_order
_jana_atom_site_U_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_U_crenel_ortho_atom_site_label
_jana_atom_site_U_crenel_ortho_tens_elem
_jana_atom_site_U_crenel_ortho_id
_jana_atom_site_U_crenel_ortho_param_order
_jana_atom_site_U_crenel_ortho_param_coeff
 ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_ssg_symmetry_1
 _geom_bond_site_ssg_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_ssg_symmetry_1
 _geom_angle_site_ssg_symmetry_2
 _geom_angle_site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_ssg_symmetry_1
 _geom_torsion_site_ssg_symmetry_2
 _geom_torsion_site_ssg_symmetry_3
 _geom_torsion_site_ssg_symmetry_4
 _geom_torsion_av
 _geom_torsion_min
 _geom_torsion_max
 ? ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


